Task 38605188

Name tnks2_A22_A23_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND4572_0
Workunit 31559160
Created 13 Apr 2026, 12:02:18 UTC
Sent 13 Apr 2026, 12:02:27 UTC
Report deadline 18 Apr 2026, 12:02:27 UTC
Received 13 Apr 2026, 21:52:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617829
Run time 9 hours 48 min 58 sec
CPU time 8 hours 50 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,721.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.65 MB
Peak swap size 3.49 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:04:46 (1718180): wrapper (7.9.26016): starting
14:04:46 (1718180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A23_0.pdb
QB_A22_A23_0.xml
QB_A22_A23.inpcrd
QB_A22_A23_input.yaml
QB_A22_A23.pdb
QB_A22_A23.prmtop
QB_A22_A23_sys.xml
run.bat
run.sh
14:04:49 (1718180): Library/usr/bin/tar.exe exited; CPU time 0.218750
14:04:49 (1718180): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
23:51:34 (1718180): C:/Windows/system32/cmd.exe exited; CPU time 31840.578125
23:51:34 (1718180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 625326631 bytes.
Dumping objects ->
{3835542} normal block at 0x0000027E099BB670, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x0000027E099BAB80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000027E099BB210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835509} normal block at 0x0000027E099BB1A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x0000027E099BB0C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835467} normal block at 0x0000027E099B9AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835454} normal block at 0x0000027E0998DEF0, 8 bytes long.
 Data: <  K ~   > 00 00 4B 0B 7E 02 00 00 
{3833967} normal block at 0x0000027E0998E080, 8 bytes long.
 Data: <&#192;&#221;&#151;	~   > C0 DD 97 09 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027E09981430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027E099824E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000027E09996130, 16 bytes long.
 Data: <&#184;e 	~           > B8 65 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027E099960E0, 16 bytes long.
 Data: < e 	~           > 90 65 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027E09990FB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000027E09995320, 16 bytes long.
 Data: <he 	~           > 68 65 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027E09995B90, 16 bytes long.
 Data: <@e 	~           > 40 65 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027E09995690, 16 bytes long.
 Data: < e 	~           > 18 65 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027E09996090, 16 bytes long.
 Data: <&#240;d 	~           > F0 64 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027E09993920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000027E099955A0, 16 bytes long.
 Data: <x&#187;&#151;	~           > 78 BB 97 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027E09990350, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000027E099953C0, 16 bytes long.
 Data: <P&#187;&#151;	~           > 50 BB 97 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027E09995410, 16 bytes long.
 Data: <(&#187;&#151;	~           > 28 BB 97 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027E09995870, 16 bytes long.
 Data: < &#187;&#151;	~           > 00 BB 97 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027E09995640, 16 bytes long.
 Data: <&#216;&#186;&#151;	~           > D8 BA 97 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027E09995F50, 16 bytes long.
 Data: <&#176;&#186;&#151;	~           > B0 BA 97 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027E09995550, 16 bytes long.
 Data: < &#186;&#151;	~           > 88 BA 97 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027E09990BF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000027E09995370, 16 bytes long.
 Data: <`&#186;&#151;	~           > 60 BA 97 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027E0997BA60, 320 bytes long.
 Data: <pS 	~   &#240;  	~   > 70 53 99 09 7E 02 00 00 F0 0B 99 09 7E 02 00 00 
{279} normal block at 0x0000027E09995DC0, 16 bytes long.
 Data: <&#208;d 	~           > D0 64 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027E099957D0, 16 bytes long.
 Data: <&#168;d 	~           > A8 64 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027E09990770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000027E09995D20, 16 bytes long.
 Data: < d 	~           > 80 64 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027E09990B90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000027E09996040, 16 bytes long.
 Data: <&#200;c 	~           > C8 63 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027E099954B0, 16 bytes long.
 Data: <&#160;c 	~           > A0 63 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027E09995960, 16 bytes long.
 Data: <xc 	~           > 78 63 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027E09996220, 16 bytes long.
 Data: <Pc 	~           > 50 63 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027E099955F0, 16 bytes long.
 Data: <(c 	~           > 28 63 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027E09995910, 16 bytes long.
 Data: < c 	~           > 00 63 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027E099952D0, 16 bytes long.
 Data: <`7 	~           > 60 37 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027E09993760, 40 bytes long.
 Data: <&#208;R 	~   &#192;&#154;&#155;	~   > D0 52 99 09 7E 02 00 00 C0 9A 9B 09 7E 02 00 00 
{265} normal block at 0x0000027E09995FA0, 16 bytes long.
 Data: <&#224;b 	~           > E0 62 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027E09995820, 16 bytes long.
 Data: <&#184;b 	~           > B8 62 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027E09990590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000027E09995AA0, 16 bytes long.
 Data: < b 	~           > 90 62 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027E09996290, 992 bytes long.
 Data: <&#160;Z 	~      	~   > A0 5A 99 09 7E 02 00 00 90 05 99 09 7E 02 00 00 
{97} normal block at 0x0000027E09990E90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000027E0998E8A0, 16 bytes long.
 Data: <&#160;< 	~           > A0 3C 99 09 7E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000027E09993CA0, 40 bytes long.
 Data: <&#160;&#232; 	~      	~   > A0 E8 98 09 7E 02 00 00 90 0E 99 09 7E 02 00 00 
{74} normal block at 0x0000027E0998E170, 16 bytes long.
 Data: < &#234;(s&#247;           > 80 EA 28 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027E0998EA30, 16 bytes long.
 Data: <@&#233;(s&#247;           > 40 E9 28 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027E0998DEA0, 16 bytes long.
 Data: <&#248;W%s&#247;           > F8 57 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027E0998E850, 16 bytes long.
 Data: <&#216;W%s&#247;           > D8 57 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027E0998E120, 16 bytes long.
 Data: <P %s&#247;           > 50 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027E0998DC70, 16 bytes long.
 Data: <0 %s&#247;           > 30 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027E0998E490, 16 bytes long.
 Data: <&#224; %s&#247;           > E0 02 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027E0998E800, 16 bytes long.
 Data: <  %s&#247;           > 10 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027E0998E350, 16 bytes long.
 Data: <p %s&#247;           > 70 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027E0998DE50, 16 bytes long.
 Data: < &#192;#s&#247;           > 18 C0 23 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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